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	hartrees
Energy at 0K	-836.497782
Energy at 298.15K
HF Energy	-836.373343
Nuclear repulsion energy	141.021336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	242	229	5.29	10.58	0.59	0.74
2	A	308	292	20.38	7.86	0.66	0.79
3	A	648	615	3.78	15.31	0.19	0.32
4	A	928	881	4.66	10.69	0.53	0.69
5	A	1247	1183	1.58	22.43	0.68	0.81
6	A	1505	1428	1.76	17.44	0.75	0.85
7	A	2737	2598	4.95	116.79	0.17	0.29
8	A	3133	2974	8.94	89.70	0.12	0.21
9	B	262	249	45.54	1.08	0.75	0.86
10	B	735	698	2.07	1.41	0.75	0.86
11	B	768	729	28.89	10.78	0.75	0.86
12	B	1040	987	29.79	7.58	0.75	0.86
13	B	1315	1248	27.90	3.45	0.75	0.86
14	B	2737	2598	13.02	98.27	0.75	0.86
15	B	3193	3031	1.37	66.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
S2	0.000	1.554	-0.179
S3	0.000	-1.554	-0.179
H4	0.879	-0.055	1.421
H5	-0.879	0.055	1.421
H6	1.114	1.295	-0.885
H7	-1.114	-1.295	-0.885

	C1	S2	S3	H4	H5	H6	H7
C1		1.8255	1.8255	1.0903	1.0903	2.3849	2.3849
S2	1.8255		3.1078	2.4340	2.3624	1.3443	3.1395
S3	1.8255	3.1078		2.3624	2.4340	3.1395	1.3443
H4	1.0903	2.4340	2.3624		1.7614	2.6832	3.2911
H5	1.0903	2.3624	2.4340	1.7614		3.2911	2.6832
H6	2.3849	1.3443	3.1395	2.6832	3.2911		3.4170
H7	2.3849	3.1395	1.3443	3.2911	2.6832	3.4170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.412	C1	S3	H7	96.412
S2	C1	S3	116.689	S2	C1	H4	110.640
S2	C1	H5	105.442	S3	C1	H4	105.442
S3	C1	H5	110.640	H4	C1	H5	107.757

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.558
2	S	-0.054
3	S	-0.054
4	H	0.218
5	H	0.218
6	H	0.115
7	H	0.115

	x	y	z	Total
	0.000	0.000	0.408	0.408
CHELPG
AIM
ESP

	x	y	z
x	5.213	0.118	0.000
y	0.118	7.805	0.000
z	0.000	0.000	5.354

<r²>	116.547
(<r²>)^1/2	10.796

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)